• Theoretical and computational modeling of crystalline structures. Crystalline as well as amorphous materials, extended defects, surfaces, interfaces and nanostructures (nanoclusters, nanoparticles, quantum dots and wires) of technological important materials.
• The development and implementation of modern methods of atomistic computational modeling and simulations.
• Computational methods on Molecular Dynamics, Monte Carlo, interatomic potentials as well as ab initio (first principles) and Density Functional Theory calculations.
• Modeling and computational investigation on all physical properties of matter in their ground state as well as modeling of statistical physics processes.
• Transport properties and phenomena.
• Computational methods on excited state of matter.
• Computational simulations of kinetic processes (diffusion reaction, percolation, etc.) of matter as well as materials growth processes.
• Theoretical Solid-State Physics and Statistical Physics, Complex Systems, Network Theory (Computer Networks, Social Networks, Biological Networks, etc.).
• Computational analysis and representations of data (Artificial intelligence (AI), Machine learning (ML), Deep learning, etc.)
• Quantum Science & Technology and Quantum Computing